PubChemLite - N-2-hydroxy-myristoyl sphingosine (C32H63NO4)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)C(CCCCCCCCCCCC)O)O

InChI

InChI=1S/C32H63NO4/c1-3-5-7-9-11-13-15-16-17-19-20-22-24-26-30(35)29(28-34)33-32(37)31(36)27-25-23-21-18-14-12-10-8-6-4-2/h24,26,29-31,34-36H,3-23,25,27-28H2,1-2H3,(H,33,37)/b26-24+/t29-,30+,31?/m0/s1

InChIKey

QTRHWTPSLZLMAL-GRZCMFDZSA-N

Compound name

N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-2-hydroxytetradecanamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	526.48298	246.1
[M+Na]+	548.46492	251.1
[M-H]-	524.46842	235.6
[M+NH4]+	543.50952	243.3
[M+K]+	564.43886	250.8
[M+H-H2O]+	508.47296	243.5
[M+HCOO]-	570.47390	241.4
[M+CH3COO]-	584.48955	249.4
[M+Na-2H]-	546.45037	230.0
[M]+	525.47515	240.5
[M]-	525.47625	240.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.48298

246.1

[M+Na]+

548.46492

251.1

[M-H]-

524.46842

235.6

[M+NH4]+

543.50952

243.3

[M+K]+

564.43886

250.8

[M+H-H2O]+

508.47296

243.5

[M+HCOO]-

570.47390

241.4

[M+CH3COO]-

584.48955

249.4

[M+Na-2H]-

546.45037

230.0

[M]+

525.47515

240.5

[M]-

525.47625

240.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

N-2-hydroxy-myristoyl sphingosine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe